GENERAL INFO

Title: 000247689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NOS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.33796371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8881 1.4199 0.2545 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8617 -95.3610 -107.2470 2.2172 -1.1891 -2.6971

JOB |

Energies

Energy Value Units
SCF Done: -1030.33790947 Eh
Zero-point correction 0.227723 Eh
Thermal correction to Energy 0.242738 Eh
Thermal correction to Enthalpy 0.243682 Eh
Thermal correction to Gibbs Free Energy 0.182418 Eh
Sum of electronic and zero-point Energies -1030.110187 Eh
Sum of electronic and thermal Energies -1030.095172 Eh
Sum of electronic and thermal Enthalpies -1030.094228 Eh
Sum of electronic and thermal Free Energies -1030.155492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8507 -1.3868 0.4728 1.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8018 -95.3993 -107.7611 1.3221 -0.2599 0.1214

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